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2344061 
Journal Article 
The density functional study on picric acid, ammonium picrate and iron picrate 
Ji, GF; Dong, HS; Xiao, HM; Jing, FQ 
2003 
SCIENCE PRESS BEIJING 
BEIJING 
5 
362-367 
English 
WOS:000188997600071 
The thermodynamic functions and chemical properties of picric acid, ammonium picrate and iron picrate have been studied by using DFT method. Fully geometry optimization, total energies of three compounds were investigated, respectively. The thermodynamic functions in the scopes from 50K to 1000K were researched. The results show that all the titled compounds are less stable than TNT and the stability of three titled compounds is ammonium picrate> picric acid> iron picrate. All results show that they were a good agreement with experiments. 
picric acid; ammonium picrate; iron picrate; Ab initio; properties; DFT; IR spectrum 
Huang, P; Li, SC; Wang, YJ; 
7-03-012202-X 
5th International Autumn Seminar on Propellants, Explosives and Pyrotecnics (IASPEP) 
GUILIN, PEOPLES R CHINA